3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-0.4984 -3.4842 -0.0665 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 -2.8767 2.3410 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 4.0323 0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6070 0.0658 -1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1121 1.8103 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 1.0314 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5106 2.6092 -1.2285 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 2.5029 1.1776 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 -0.1551 -0.2473 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 2.5067 0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 -0.5564 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 -2.8175 -2.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 2.2363 -2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 2.0106 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 0.8908 -3.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 1.8898 -3.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5138 0.6111 3.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 1.5588 3.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1942 2.3220 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 2.2189 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 2.1150 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5706 0.3556 1.2741 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8320 0.5236 -1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8225 1.5709 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 -0.6867 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 0.4384 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 1.2767 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1390 2.6834 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 0.1507 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 2.8406 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2155 1.3768 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 -0.4873 -2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8605 -0.3884 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 -1.1853 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 -1.8373 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 -2.2012 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4695 -1.2347 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2630 -2.8271 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 -3.2953 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7383 -1.0140 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 -3.3156 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -4.2522 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 -4.2725 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 -4.7409 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 2.9489 -2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 2.7022 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.0202 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 0.6981 -3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9499 2.3720 -4.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3008 1.6612 -3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -0.2168 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6233 0.3675 3.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5480 1.3423 3.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 1.9542 4.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 -0.1695 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 1.0579 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 1.9492 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 2.4321 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 -1.0553 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 -1.5618 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1972 2.9126 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0352 1.9191 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 2.1170 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 0.8826 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 -1.0650 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 0.0217 -3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 -1.2000 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -1.4773 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 -2.0483 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2087 -1.6404 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3381 -0.2185 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -4.6260 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1390 -4.6527 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0828 -5.4859 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7256 -3.1745 -3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 -2.1369 -2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 41 1 0 0 0 0
3 30 2 0 0 0 0
4 33 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 19 2 0 0 0 0
7 28 1 0 0 0 0
8 20 1 0 0 0 0
8 28 2 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
9 33 1 0 0 0 0
10 27 2 0 0 0 0
10 30 1 0 0 0 0
11 26 2 0 0 0 0
11 35 1 0 0 0 0
12 39 1 0 0 0 0
12 75 1 0 0 0 0
12 76 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 25 1 0 0 0 0
22 31 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 32 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
27 29 1 0 0 0 0
28 61 1 0 0 0 0
29 34 2 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 37 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
35 36 2 0 0 0 0
35 38 1 0 0 0 0
37 40 2 0 0 0 0
37 69 1 0 0 0 0
38 39 2 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
41 43 2 0 0 0 0
42 44 2 0 0 0 0
42 72 1 0 0 0 0
43 44 1 0 0 0 0
43 73 1 0 0 0 0
44 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
4.2 InChl
InChI=1S/C32H32F2N8O2/c1-4-24(43)40-13-17(3)41(14-16(40)2)30-20-12-22(34)28(25-21(33)6-5-7-23(25)35)38-31(20)42(32(44)39-30)29-26(18-8-9-18)36-15-37-27(29)19-10-11-19/h4-7,12,15-19H,1,8-11,13-14,35H2,2-3H3/t16-,17+/m1/s1
4.3 InChlKey
DKFRWZJCNPETGI-SJORKVTESA-N
4.4 Canonical SMILES
CC1CN(C(CN1C(=O)C=C)C)C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)N)C5=C(N=CN=C5C6CC6)C7CC7
4.5 lsomeric SMILES
C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)N)C5=C(N=CN=C5C6CC6)C7CC7
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
